[gmx-users] Output velocities and forces for each step?
shrinath.kumar at ucdconnect.ie
Fri Jan 26 06:18:20 CET 2018
1. No, they are written at whatever frequency you specify in your mdp file.
Look at the nstxout, nstvout and nstfout options. You can choose to write
them to the .trr file at each step if you wish.
3. You can use gmx traj -ov -of
On 26 January 2018 at 04:55, Mohd Farid Ismail <mohd.farid.ismail at yandex.com
> I don't understand the documentation about the .trr file. The manual
> mentions that the .trr file contains the coordinates and velocities, and
> optionally the forces. A few quetions:
> 1) Does this mean that the velocities are written at each step just like
> the coordinate, and that the information is written to the .trr file?
> 2) What switch to the mdrun do I use to have the forces for each step are
> written to the .trr file?
> 3) How can one extract these velocities and forces into separate files?
> I've googled a little bit but couldn't find any definitive information.
> Mohd Farid Ismail
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